methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-(4-oxocyclohexyl)amino]thiophene-2-carboxylate

C26H33NO4S — CID 67983740

About methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-(4-oxocyclohexyl)amino]thiophene-2-carboxylate

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-(4-oxocyclohexyl)amino]thiophene-2-carboxylate (PubChem CID 67983740) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-(4-oxocyclohexyl)amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-(4-oxocyclohexyl)amino]thiophene-2-carboxylate
• PubChem CID: 67983740
• Molecular Formula: C26H33NO4S
• Molecular Weight: 455.62 g/mol
• Exact Mass: 455.21
• IUPAC Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-(4-oxocyclohexyl)amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)[C@H]1CC=C(C)CC1)C1CCC(=O)CC1
• InChI: InChI=1S/C26H33NO4S/c1-17-6-8-18(9-7-17)24(29)27(19-10-12-20(28)13-11-19)22-16-21(14-15-26(2,3)4)32-23(22)25(30)31-5/h6,16,18-19H,7-13H2,1-5H3/t18-/m0/s1
• InChIKey: JQIVMTNPXPQIFT-SFHVURJKSA-N
• XLogP: 5.52
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.62
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-(4-oxocyclohexyl)amino]thiophene-2-carboxylate?

The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-(4-oxocyclohexyl)amino]thiophene-2-carboxylate (CID 67983740) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-(4-oxocyclohexyl)amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-(4-oxocyclohexyl)amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-(4-oxocyclohexyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)[C@H]1CC=C(C)CC1)C1CCC(=O)CC1.

What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-(4-oxocyclohexyl)amino]thiophene-2-carboxylate?

The InChIKey is JQIVMTNPXPQIFT-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-17-6-8-18(9-7-17)24(29)27(19-10-12-20(28)13-11-19)22-16-21(14-15-26(2,3)4)32-23(22)25(30)31-5/h6,16,18-19H,7-13H2,1-5H3/t18-/m0/s1.

What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-(4-oxocyclohexyl)amino]thiophene-2-carboxylate?

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-(4-oxocyclohexyl)amino]thiophene-2-carboxylate has a molecular weight of 455.62 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-(4-oxocyclohexyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 67983740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).